CID 493658

N-[[(2-amino-3-hydroxy-propyl)amino]-hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[?]yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

Structural Information

Molecular Formula
C60H79N9O13
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)NCC(CO)N
InChI
InChI=1S/C60H79N9O13/c1-4-5-6-28-82-47-24-20-41(21-25-47)39-14-12-38(13-15-39)40-16-18-42(19-17-40)54(75)64-48-8-7-27-62-57(78)50-29-44(63-31-43(61)34-70)32-68(50)59(80)52(35(2)71)67-56(77)49(26-11-37-9-22-45(73)23-10-37)65-58(79)51-30-46(74)33-69(51)60(81)53(36(3)72)66-55(48)76/h9-10,12-25,35-36,43-44,46,48-53,63,70-74H,4-8,11,26-34,61H2,1-3H3,(H,62,78)(H,64,75)(H,65,79)(H,66,76)(H,67,77)/t35?,36?,43?,44-,46+,48-,49?,50?,51?,52?,53?/m0/s1
InChIKey
XMNOBPRVHFYDCC-KSACIBECSA-N
Compound name
N-[(11R,18S,26S)-26-[(2-amino-3-hydroxypropyl)amino]-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1133.5797 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1134.5870 311.0
[M+Na]+ 1156.5689 316.7
[M-H]- 1132.5724 305.3
[M+NH4]+ 1151.6135 310.5
[M+K]+ 1172.5429 302.7
[M+H-H2O]+ 1116.5770 278.8
[M+HCOO]- 1178.5779 310.2
[M+CH3COO]- 1192.5936 312.0
[M+Na-2H]- 1154.5544 319.1
[M]+ 1133.5792 329.9
[M]- 1133.5802 329.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.